(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one

C18H18O2 — CID 177481448

IUPAC(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one
SMILESC=C1C[C@@]23CCc4cc(OC)ccc4C2=CC[C@@H]1C3=O
InChIInChI=1S/C18H18O2/c1-11-10-18-8-7-12-9-13(20-2)3-4-15(12)16(18)6-5-14(11)17(18)19/h3-4,6,9,14H,1,5,7-8,10H2,2H3/t14-,18-/m0/s1
InChIKeyMYVKAMZVDPZGNV-KSSFIOAISA-N
MW266.34 g/mol
LogP3.56
Rot. Bonds1

About (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one

(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one (PubChem CID 177481448) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one.

Molecular Properties

Compound Name(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one
PubChem CID177481448
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one
SMILESC=C1C[C@@]23CCc4cc(OC)ccc4C2=CC[C@@H]1C3=O
InChIInChI=1S/C18H18O2/c1-11-10-18-8-7-12-9-13(20-2)3-4-15(12)16(18)6-5-14(11)17(18)19/h3-4,6,9,14H,1,5,7-8,10H2,2H3/t14-,18-/m0/s1
InChIKeyMYVKAMZVDPZGNV-KSSFIOAISA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 95562562
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CID 101362702
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
ethene;5-methoxyspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 161055612
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
15-benzyl-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7,10-tetraene
CID 67423232
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-one
CID 67359240
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one?
The IUPAC name of (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one (CID 177481448) is (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one.
What is the SMILES notation for (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one?
The canonical SMILES for (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one is C=C1C[C@@]23CCc4cc(OC)ccc4C2=CC[C@@H]1C3=O.
What is the InChIKey of (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one?
The InChIKey is MYVKAMZVDPZGNV-KSSFIOAISA-N. The full InChI is InChI=1S/C18H18O2/c1-11-10-18-8-7-12-9-13(20-2)3-4-15(12)16(18)6-5-14(11)17(18)19/h3-4,6,9,14H,1,5,7-8,10H2,2H3/t14-,18-/m0/s1.
What are the key properties of (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one?
(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one has a molecular weight of 266.34 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one is sourced from PubChem (CID 177481448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).